N-(3-hydroxypropyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 587071
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C19H24N2O4/c1-21(9-4-10-22)19(23)18-12-17(25-20-18)13-24-16-8-7-14-5-2-3-6-15(14)11-16/h7-8,11-12,22H,2-6,9-10,13H2,1H3
• InChIKey: JWLFYJGAKBOMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3-hydroxypropyl)-N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3305488
• LogD (pH = 7.4): 2.3305488
• Log P: 2.3305488
• 摩尔折射率: 95.593 cm^3
• 极化性: 35.760838 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.69
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7